4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 197232
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H31NO6/c1-4-6-13-20-16-24(29)34-25-18(3)23(15-14-21(20)25)33-26(30)22(10-5-2)28-27(31)32-17-19-11-8-7-9-12-19/h7-9,11-12,14-16,22H,4-6,10,13,17H2,1-3H3,(H,28,31)
• InChIKey: GYPLRAJBCJYQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164253142
• PubChem CID: 3829172

CALCULATED PROPERTIES

• Acid pKa: 12.99764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.311479
• LogD (pH = 7.4): 6.311478
• Log P: 6.311479
• Molar Refractivity: 128.4658 cm^3
• Polarizability: 49.96192 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds